REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pau_1_B DATA FIRST_RESID 320 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.609 176.600 0.015 0.000 0.988 320 K CA 0.000 56.294 56.287 0.012 0.000 0.838 320 K CB 0.000 32.507 32.500 0.012 0.000 1.064 321 I N -0.159 120.422 120.570 0.019 0.000 3.108 321 I HA 0.723 4.892 4.170 -0.000 0.000 0.312 321 I C -2.317 173.821 176.117 0.035 0.000 1.095 321 I CA -2.628 58.688 61.300 0.025 0.000 1.000 321 I CB 1.360 39.374 38.000 0.024 0.000 1.229 321 I HN 0.336 nan 8.210 nan 0.000 0.454 322 P HA 0.155 nan 4.420 nan 0.000 0.272 322 P C 0.873 178.220 177.300 0.078 0.000 1.223 322 P CA -0.633 62.500 63.100 0.055 0.000 0.784 322 P CB 1.062 32.797 31.700 0.058 0.000 0.923 323 V N -0.855 119.107 119.914 0.080 0.000 2.809 323 V HA -0.086 4.034 4.120 -0.000 0.000 0.256 323 V C 1.213 177.422 176.094 0.191 0.000 1.080 323 V CA 1.387 63.755 62.300 0.113 0.000 1.102 323 V CB -0.862 31.011 31.823 0.084 0.000 0.705 323 V HN 0.399 nan 8.190 nan 0.000 0.475 324 E N 1.240 121.535 120.200 0.157 0.000 2.479 324 E HA 0.371 4.720 4.350 -0.000 0.000 0.193 324 E C 1.194 178.002 176.600 0.348 0.000 1.049 324 E CA 0.631 57.144 56.400 0.188 0.000 0.870 324 E CB 0.371 30.104 29.700 0.055 0.000 0.944 324 E HN 0.756 nan 8.360 nan 0.000 0.492 325 A N 1.583 124.551 122.820 0.246 0.000 2.406 325 A HA 0.097 4.417 4.320 -0.000 0.000 0.243 325 A C 0.288 177.976 177.584 0.174 0.000 1.082 325 A CA -0.006 52.141 52.037 0.184 0.000 0.786 325 A CB 0.182 19.240 19.000 0.097 0.000 1.029 325 A HN 0.220 nan 8.150 nan 0.000 0.495 326 D N -1.747 118.701 120.400 0.080 0.000 2.907 326 D HA -0.153 4.487 4.640 -0.000 0.000 0.226 326 D C -0.811 175.384 176.300 -0.175 0.000 1.141 326 D CA 1.410 55.379 54.000 -0.052 0.000 0.779 326 D CB -1.636 39.091 40.800 -0.121 0.000 1.095 326 D HN 0.372 nan 8.370 nan 0.000 0.430 327 F N -0.106 119.821 119.950 -0.039 0.000 2.492 327 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 327 F C 0.227 175.930 175.800 -0.160 0.000 1.079 327 F CA -1.034 56.878 58.000 -0.146 0.000 0.967 327 F CB 1.698 40.632 39.000 -0.110 0.000 1.169 327 F HN -0.105 nan 8.300 nan 0.000 0.472 328 L N 4.056 125.203 121.223 -0.127 0.000 2.476 328 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 328 L C -2.138 174.584 176.870 -0.247 0.000 0.965 328 L CA -0.520 54.283 54.840 -0.061 0.000 0.845 328 L CB 1.111 43.202 42.059 0.052 0.000 1.259 328 L HN 0.445 nan 8.230 nan 0.000 0.403 329 Y N 4.163 124.473 120.300 0.017 0.000 2.328 329 Y HA 0.740 5.290 4.550 -0.000 0.000 0.333 329 Y C 0.347 176.089 175.900 -0.263 0.000 0.958 329 Y CA -0.732 57.240 58.100 -0.213 0.000 1.167 329 Y CB 1.956 40.193 38.460 -0.371 0.000 1.151 329 Y HN 0.729 nan 8.280 nan 0.000 0.470 330 A N 4.460 127.226 122.820 -0.090 0.000 2.341 330 A HA 0.588 4.908 4.320 -0.000 0.000 0.326 330 A C -1.379 176.133 177.584 -0.121 0.000 1.402 330 A CA -0.515 51.542 52.037 0.033 0.000 0.957 330 A CB -0.450 18.698 19.000 0.247 0.000 1.151 330 A HN 0.696 nan 8.150 nan 0.000 0.533 331 Y N 1.320 121.564 120.300 -0.094 0.000 2.320 331 Y HA 0.264 4.814 4.550 -0.000 0.000 0.324 331 Y C 1.831 177.265 175.900 -0.777 0.000 1.190 331 Y CA 0.355 58.276 58.100 -0.298 0.000 1.215 331 Y CB 1.564 39.930 38.460 -0.156 0.000 1.221 331 Y HN 0.773 nan 8.280 nan 0.000 0.486 332 S N -0.603 114.623 115.700 -0.790 0.000 2.453 332 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 332 S C 0.711 175.093 174.600 -0.363 0.000 1.005 332 S CA 0.984 58.550 58.200 -1.058 0.000 0.949 332 S CB -0.052 62.855 63.200 -0.488 0.000 0.774 332 S HN 0.691 nan 8.310 nan 0.000 0.510 333 T N 0.053 114.494 114.554 -0.189 0.000 2.841 333 T HA 0.663 5.013 4.350 -0.000 0.000 0.296 333 T C -1.006 173.642 174.700 -0.086 0.000 1.166 333 T CA -0.248 61.800 62.100 -0.086 0.000 1.007 333 T CB 1.434 70.279 68.868 -0.038 0.000 1.253 333 T HN 0.461 nan 8.240 nan 0.000 0.511 334 A N 2.386 125.150 122.820 -0.093 0.000 2.386 334 A HA 0.638 4.957 4.320 -0.000 0.000 0.248 334 A C -2.448 175.144 177.584 0.014 0.000 1.082 334 A CA -1.115 50.872 52.037 -0.083 0.000 0.789 334 A CB -0.624 18.256 19.000 -0.200 0.000 1.025 334 A HN 0.631 nan 8.150 nan 0.000 0.490 335 P HA 0.218 nan 4.420 nan 0.000 0.261 335 P C 0.939 178.252 177.300 0.021 0.000 1.183 335 P CA 2.105 65.158 63.100 -0.079 0.000 0.761 335 P CB 0.465 32.100 31.700 -0.108 0.000 0.785 336 G N 1.189 109.937 108.800 -0.086 0.000 2.179 336 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 336 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 336 G C -0.231 174.491 174.900 -0.296 0.000 0.977 336 G CA -0.312 44.676 45.100 -0.187 0.000 0.641 336 G HN 0.430 nan 8.290 nan 0.000 0.533 337 Y N -1.060 119.138 120.300 -0.170 0.000 2.534 337 Y HA 0.714 5.264 4.550 -0.000 0.000 0.329 337 Y C 0.774 176.571 175.900 -0.172 0.000 1.154 337 Y CA -1.340 56.671 58.100 -0.149 0.000 1.192 337 Y CB 0.724 39.153 38.460 -0.051 0.000 1.275 337 Y HN 0.107 nan 8.280 nan 0.000 0.491 338 Y N 0.203 120.484 120.300 -0.032 0.000 2.330 338 Y HA 0.301 4.850 4.550 -0.000 0.000 0.341 338 Y C 0.523 176.239 175.900 -0.307 0.000 1.278 338 Y CA -0.009 57.938 58.100 -0.255 0.000 1.453 338 Y CB 0.984 39.177 38.460 -0.445 0.000 1.342 338 Y HN 0.395 nan 8.280 nan 0.000 0.590 339 S N 0.942 116.494 115.700 -0.247 0.000 2.521 339 S HA 0.487 4.957 4.470 -0.000 0.000 0.295 339 S C -1.667 172.589 174.600 -0.572 0.000 1.098 339 S CA -0.729 57.294 58.200 -0.295 0.000 0.999 339 S CB 0.312 63.422 63.200 -0.151 0.000 1.034 339 S HN 0.504 nan 8.310 nan 0.000 0.483 340 W N 3.327 124.296 121.300 -0.551 0.000 2.365 340 W HA 0.654 5.314 4.660 -0.000 0.000 0.316 340 W C 0.727 176.798 176.519 -0.747 0.000 1.164 340 W CA -0.638 56.170 57.345 -0.895 0.000 1.204 340 W CB 0.802 29.078 29.460 -1.973 0.000 1.213 340 W HN 0.506 nan 8.180 nan 0.000 0.539 341 R N 2.514 122.886 120.500 -0.213 0.000 2.725 341 R HA 0.306 4.645 4.340 -0.000 0.000 0.277 341 R C -1.127 175.214 176.300 0.069 0.000 0.987 341 R CA -0.789 55.272 56.100 -0.065 0.000 0.901 341 R CB 1.607 31.882 30.300 -0.042 0.000 1.207 341 R HN 0.531 nan 8.270 nan 0.000 0.463 342 N N 0.899 119.688 118.700 0.148 0.000 2.372 342 N HA 0.104 4.844 4.740 -0.000 0.000 0.291 342 N C 0.015 175.604 175.510 0.131 0.000 1.024 342 N CA -0.171 52.996 53.050 0.195 0.000 0.873 342 N CB 2.031 40.686 38.487 0.281 0.000 1.206 342 N HN 0.566 nan 8.380 nan 0.000 0.486 343 S N 3.221 118.988 115.700 0.112 0.000 2.392 343 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 343 S C 1.448 176.094 174.600 0.076 0.000 1.041 343 S CA 1.749 59.998 58.200 0.081 0.000 1.026 343 S CB 0.019 63.262 63.200 0.071 0.000 0.845 343 S HN 0.802 nan 8.310 nan 0.000 0.465 344 K N -0.047 120.406 120.400 0.088 0.000 2.367 344 K HA 0.215 4.535 4.320 -0.000 0.000 0.198 344 K C 0.753 177.406 176.600 0.088 0.000 1.132 344 K CA 0.585 56.918 56.287 0.077 0.000 0.941 344 K CB -0.043 32.498 32.500 0.068 0.000 1.052 344 K HN 0.017 nan 8.250 nan 0.000 0.507 345 D N 1.246 121.717 120.400 0.118 0.000 2.234 345 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 345 D C 1.055 177.438 176.300 0.138 0.000 0.962 345 D CA 1.425 55.506 54.000 0.135 0.000 0.855 345 D CB 0.487 41.397 40.800 0.183 0.000 0.951 345 D HN 0.502 nan 8.370 nan 0.000 0.500 346 G N 0.385 109.266 108.800 0.136 0.000 2.466 346 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.316 346 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.316 346 G C -0.315 174.674 174.900 0.148 0.000 1.270 346 G CA -0.224 44.947 45.100 0.118 0.000 0.982 346 G HN 0.363 nan 8.290 nan 0.000 0.506 347 S N -0.421 115.353 115.700 0.122 0.000 2.565 347 S HA 0.461 4.931 4.470 -0.000 0.000 0.274 347 S C 1.121 175.825 174.600 0.174 0.000 1.309 347 S CA 0.460 58.732 58.200 0.121 0.000 1.043 347 S CB 1.046 64.308 63.200 0.104 0.000 0.939 347 S HN 0.850 nan 8.310 nan 0.000 0.504 348 W N 1.629 122.827 121.300 -0.169 0.000 2.318 348 W HA -0.121 4.539 4.660 -0.000 0.000 0.313 348 W C 1.973 178.314 176.519 -0.297 0.000 1.221 348 W CA 0.382 57.362 57.345 -0.608 0.000 1.266 348 W CB -1.547 27.477 29.460 -0.727 0.000 1.150 348 W HN 0.890 nan 8.180 nan 0.000 0.496 349 F N 0.820 120.809 119.950 0.065 0.000 2.075 349 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 349 F C 2.169 178.013 175.800 0.072 0.000 1.113 349 F CA 1.619 59.662 58.000 0.071 0.000 1.218 349 F CB -0.848 38.199 39.000 0.079 0.000 0.984 349 F HN -0.324 nan 8.300 nan 0.000 0.472 350 I N 1.349 121.896 120.570 -0.038 0.000 2.179 350 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 350 I C 2.551 178.612 176.117 -0.093 0.000 1.088 350 I CA 1.929 63.140 61.300 -0.149 0.000 1.357 350 I CB -1.820 36.187 38.000 0.012 0.000 1.051 350 I HN 0.427 nan 8.210 nan 0.000 0.409 351 Q N 0.367 120.173 119.800 0.010 0.000 2.181 351 Q HA -0.153 4.186 4.340 -0.000 0.000 0.205 351 Q C 2.120 178.158 176.000 0.063 0.000 0.980 351 Q CA 2.096 57.934 55.803 0.058 0.000 0.862 351 Q CB -0.535 28.283 28.738 0.133 0.000 0.905 351 Q HN 0.300 nan 8.270 nan 0.000 0.429 352 S N 1.066 116.800 115.700 0.057 0.000 2.387 352 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 352 S C 1.758 176.354 174.600 -0.007 0.000 1.026 352 S CA 0.881 59.136 58.200 0.091 0.000 0.972 352 S CB -0.254 63.039 63.200 0.155 0.000 0.814 352 S HN 0.385 nan 8.310 nan 0.000 0.477 353 L N 1.762 122.886 121.223 -0.165 0.000 1.989 353 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 353 L C 2.235 179.066 176.870 -0.065 0.000 1.071 353 L CA 1.878 56.597 54.840 -0.201 0.000 0.749 353 L CB -1.014 40.773 42.059 -0.453 0.000 0.890 353 L HN 0.319 nan 8.230 nan 0.000 0.431 354 C N -0.111 119.152 119.300 -0.062 0.000 2.429 354 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 354 C C 3.012 178.005 174.990 0.005 0.000 1.262 354 C CA 0.513 59.514 59.018 -0.028 0.000 1.733 354 C CB -1.831 25.894 27.740 -0.025 0.000 2.010 354 C HN 0.756 nan 8.230 nan 0.000 0.483 355 A N 0.788 123.624 122.820 0.027 0.000 1.873 355 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 355 A C 2.193 179.822 177.584 0.076 0.000 1.193 355 A CA 2.154 54.219 52.037 0.047 0.000 0.629 355 A CB -0.567 18.475 19.000 0.070 0.000 0.826 355 A HN 0.495 nan 8.150 nan 0.000 0.447 356 M N -0.693 118.982 119.600 0.125 0.000 2.159 356 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 356 M C 2.242 178.686 176.300 0.240 0.000 1.063 356 M CA 1.169 56.617 55.300 0.246 0.000 1.110 356 M CB -1.432 31.296 32.600 0.212 0.000 1.374 356 M HN 0.404 nan 8.290 nan 0.000 0.411 357 L N 0.098 121.398 121.223 0.128 0.000 1.989 357 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 357 L C 2.546 179.437 176.870 0.036 0.000 1.071 357 L CA 1.496 56.382 54.840 0.076 0.000 0.749 357 L CB -0.520 41.515 42.059 -0.039 0.000 0.890 357 L HN 0.303 nan 8.230 nan 0.000 0.431 358 K N -0.402 119.997 120.400 -0.001 0.000 2.044 358 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 358 K C 2.091 178.655 176.600 -0.060 0.000 1.049 358 K CA 1.794 58.062 56.287 -0.032 0.000 0.927 358 K CB -0.208 32.272 32.500 -0.034 0.000 0.713 358 K HN 0.442 nan 8.250 nan 0.000 0.443 359 Q N -0.920 118.815 119.800 -0.108 0.000 2.137 359 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 359 Q C 1.054 176.778 176.000 -0.460 0.000 0.960 359 Q CA 1.238 56.832 55.803 -0.347 0.000 0.847 359 Q CB 0.182 28.580 28.738 -0.567 0.000 0.915 359 Q HN 0.438 nan 8.270 nan 0.000 0.448 360 Y N -1.430 118.929 120.300 0.098 0.000 2.500 360 Y HA 0.393 4.942 4.550 -0.000 0.000 0.246 360 Y C 1.795 177.829 175.900 0.223 0.000 1.146 360 Y CA -0.026 58.164 58.100 0.150 0.000 1.230 360 Y CB 0.204 38.761 38.460 0.162 0.000 1.214 360 Y HN 0.041 nan 8.280 nan 0.000 0.526 361 A N 0.625 123.627 122.820 0.303 0.000 2.076 361 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 361 A C 1.368 179.237 177.584 0.475 0.000 1.160 361 A CA 2.058 54.311 52.037 0.360 0.000 0.653 361 A CB -0.518 18.535 19.000 0.088 0.000 0.801 361 A HN 0.494 nan 8.150 nan 0.000 0.455 362 D N -2.156 118.442 120.400 0.331 0.000 2.559 362 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 362 D C 0.659 177.040 176.300 0.136 0.000 1.226 362 D CA 0.006 54.156 54.000 0.250 0.000 0.830 362 D CB 0.153 40.984 40.800 0.051 0.000 1.028 362 D HN 0.480 nan 8.370 nan 0.000 0.492 363 K N -0.576 120.035 120.400 0.352 0.000 2.711 363 K HA 0.275 4.595 4.320 -0.000 0.000 0.197 363 K C 0.488 177.341 176.600 0.421 0.000 1.535 363 K CA 0.023 56.492 56.287 0.303 0.000 1.170 363 K CB 1.327 33.993 32.500 0.275 0.000 1.596 363 K HN -0.038 nan 8.250 nan 0.000 0.584 364 L N 1.399 122.904 121.223 0.471 0.000 2.303 364 L HA 0.386 4.726 4.340 -0.000 0.000 0.266 364 L C -0.043 177.025 176.870 0.330 0.000 1.011 364 L CA -0.999 54.071 54.840 0.384 0.000 0.818 364 L CB 1.611 43.849 42.059 0.298 0.000 1.326 364 L HN 0.067 nan 8.230 nan 0.000 0.435 365 E N 0.434 120.677 120.200 0.072 0.000 2.331 365 E HA 0.005 4.355 4.350 -0.000 0.000 0.272 365 E C 0.450 177.000 176.600 -0.083 0.000 1.036 365 E CA -0.265 55.909 56.400 -0.376 0.000 0.864 365 E CB 0.954 30.237 29.700 -0.694 0.000 1.035 365 E HN 0.430 nan 8.360 nan 0.000 0.408 366 F N 4.261 124.028 119.950 -0.305 0.000 2.063 366 F HA -0.337 4.190 4.527 -0.000 0.000 0.298 366 F C 1.983 177.776 175.800 -0.011 0.000 1.105 366 F CA 1.762 59.710 58.000 -0.087 0.000 1.215 366 F CB -0.246 38.652 39.000 -0.170 0.000 0.972 366 F HN 0.525 nan 8.300 nan 0.000 0.483 367 M N -0.759 118.793 119.600 -0.079 0.000 2.144 367 M HA -0.260 4.220 4.480 -0.000 0.000 0.260 367 M C 2.311 178.643 176.300 0.053 0.000 1.067 367 M CA 1.744 56.991 55.300 -0.088 0.000 1.095 367 M CB -1.757 30.830 32.600 -0.022 0.000 1.365 367 M HN 0.389 nan 8.290 nan 0.000 0.406 368 H N -0.896 118.131 119.070 -0.071 0.000 2.428 368 H HA 0.018 4.574 4.556 -0.000 0.000 0.296 368 H C 2.225 177.510 175.328 -0.073 0.000 1.062 368 H CA 0.805 56.818 56.048 -0.059 0.000 1.350 368 H CB 0.300 30.045 29.762 -0.029 0.000 1.403 368 H HN 0.312 nan 8.280 nan 0.000 0.533 369 I N 0.823 121.460 120.570 0.112 0.000 2.163 369 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 369 I C 2.224 178.345 176.117 0.006 0.000 1.081 369 I CA 1.048 62.403 61.300 0.092 0.000 1.353 369 I CB -0.217 37.958 38.000 0.292 0.000 1.054 369 I HN 0.202 nan 8.210 nan 0.000 0.407 370 L N 0.175 121.334 121.223 -0.106 0.000 2.079 370 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 370 L C 2.600 179.453 176.870 -0.029 0.000 1.081 370 L CA 1.569 56.339 54.840 -0.117 0.000 0.752 370 L CB -0.956 40.940 42.059 -0.272 0.000 0.896 370 L HN 0.302 nan 8.230 nan 0.000 0.433 371 T N -1.118 113.412 114.554 -0.039 0.000 2.788 371 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 371 T C 2.041 176.722 174.700 -0.031 0.000 1.044 371 T CA 0.811 62.890 62.100 -0.034 0.000 1.139 371 T CB -0.121 68.703 68.868 -0.073 0.000 0.867 371 T HN 0.211 nan 8.240 nan 0.000 0.454 372 R N 0.809 121.280 120.500 -0.049 0.000 2.081 372 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 372 R C 2.549 178.864 176.300 0.025 0.000 1.131 372 R CA 0.798 56.869 56.100 -0.048 0.000 0.960 372 R CB -1.320 28.915 30.300 -0.108 0.000 0.856 372 R HN 0.335 nan 8.270 nan 0.000 0.436 373 V N 2.314 122.259 119.914 0.050 0.000 2.287 373 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 373 V C 1.955 178.132 176.094 0.139 0.000 1.053 373 V CA 1.890 64.250 62.300 0.099 0.000 1.027 373 V CB -0.633 31.244 31.823 0.091 0.000 0.646 373 V HN 0.262 nan 8.190 nan 0.000 0.447 374 N N 0.291 119.061 118.700 0.116 0.000 2.036 374 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 374 N C 1.964 177.530 175.510 0.094 0.000 1.037 374 N CA 1.931 55.048 53.050 0.112 0.000 0.855 374 N CB -0.494 38.033 38.487 0.066 0.000 1.033 374 N HN 0.471 nan 8.380 nan 0.000 0.423 375 R N 1.132 121.666 120.500 0.057 0.000 2.081 375 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 375 R C 2.105 178.442 176.300 0.062 0.000 1.131 375 R CA 1.429 57.553 56.100 0.040 0.000 0.960 375 R CB -0.045 30.260 30.300 0.008 0.000 0.856 375 R HN 0.162 nan 8.270 nan 0.000 0.436 376 K N -0.193 120.262 120.400 0.091 0.000 2.002 376 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 376 K C 1.896 178.632 176.600 0.227 0.000 1.048 376 K CA 1.787 58.146 56.287 0.121 0.000 0.930 376 K CB -0.063 32.528 32.500 0.152 0.000 0.714 376 K HN 0.070 nan 8.250 nan 0.000 0.438 377 V N 1.294 121.387 119.914 0.297 0.000 2.343 377 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 377 V C 2.124 178.381 176.094 0.271 0.000 1.051 377 V CA 1.986 64.512 62.300 0.376 0.000 1.036 377 V CB -0.663 31.345 31.823 0.308 0.000 0.654 377 V HN 0.480 nan 8.190 nan 0.000 0.451 378 A N -0.796 122.127 122.820 0.171 0.000 2.263 378 A HA -0.106 4.214 4.320 -0.000 0.000 0.205 378 A C 1.565 179.177 177.584 0.046 0.000 1.226 378 A CA 0.736 52.836 52.037 0.105 0.000 0.810 378 A CB -0.826 18.217 19.000 0.072 0.000 0.784 378 A HN 0.674 nan 8.150 nan 0.000 0.486 379 E N -1.545 118.546 120.200 -0.181 0.000 2.681 379 E HA -0.271 4.079 4.350 -0.000 0.000 0.269 379 E C -0.327 175.863 176.600 -0.684 0.000 1.287 379 E CA 1.318 57.464 56.400 -0.424 0.000 0.949 379 E CB -0.595 28.784 29.700 -0.535 0.000 0.774 379 E HN 0.787 nan 8.360 nan 0.000 0.436 380 F N -1.659 118.027 119.950 -0.441 0.000 2.613 380 F HA 0.322 4.849 4.527 -0.000 0.000 0.342 380 F C 0.660 175.987 175.800 -0.788 0.000 1.066 380 F CA -1.290 56.197 58.000 -0.856 0.000 1.002 380 F CB 0.601 38.668 39.000 -1.555 0.000 1.319 380 F HN -0.165 nan 8.300 nan 0.000 0.495 381 H N 1.109 120.240 119.070 0.102 0.000 2.972 381 H HA 0.362 4.918 4.556 -0.000 0.000 0.343 381 H C 0.298 175.641 175.328 0.025 0.000 1.054 381 H CA 0.173 56.244 56.048 0.039 0.000 1.412 381 H CB 0.315 30.098 29.762 0.035 0.000 1.385 381 H HN 0.811 nan 8.280 nan 0.000 0.600 382 A N 3.333 125.705 122.820 -0.747 0.000 2.739 382 A HA -0.176 4.144 4.320 -0.000 0.000 0.296 382 A C -0.187 177.273 177.584 -0.206 0.000 1.488 382 A CA 0.852 52.559 52.037 -0.551 0.000 0.746 382 A CB -1.816 16.807 19.000 -0.628 0.000 1.047 382 A HN 0.547 nan 8.150 nan 0.000 0.477 383 K N 0.280 120.592 120.400 -0.148 0.000 2.156 383 K HA 0.687 5.007 4.320 -0.000 0.000 0.250 383 K C 0.245 176.881 176.600 0.060 0.000 0.955 383 K CA -0.500 55.805 56.287 0.031 0.000 0.855 383 K CB 1.222 33.864 32.500 0.237 0.000 1.101 383 K HN 0.410 nan 8.250 nan 0.000 0.434 384 K N 1.250 121.757 120.400 0.179 0.000 2.258 384 K HA 0.368 4.688 4.320 -0.000 0.000 0.236 384 K C -0.662 176.157 176.600 0.365 0.000 1.008 384 K CA -0.692 55.738 56.287 0.238 0.000 0.869 384 K CB 2.007 34.578 32.500 0.118 0.000 1.171 384 K HN 0.595 nan 8.250 nan 0.000 0.447 385 Q N 1.177 121.226 119.800 0.414 0.000 2.345 385 Q HA 0.489 4.829 4.340 -0.000 0.000 0.275 385 Q C -1.821 174.307 176.000 0.213 0.000 1.063 385 Q CA -0.766 55.246 55.803 0.348 0.000 0.819 385 Q CB 1.881 30.951 28.738 0.553 0.000 1.356 385 Q HN 0.468 nan 8.270 nan 0.000 0.418 386 I N 4.662 125.278 120.570 0.077 0.000 2.468 386 I HA 0.507 4.677 4.170 -0.000 0.000 0.285 386 I C -2.726 173.406 176.117 0.024 0.000 1.039 386 I CA -2.279 59.051 61.300 0.050 0.000 1.074 386 I CB 1.893 39.883 38.000 -0.017 0.000 1.228 386 I HN 0.540 nan 8.210 nan 0.000 0.436 387 P HA 0.159 nan 4.420 nan 0.000 0.272 387 P C -1.276 176.031 177.300 0.011 0.000 1.254 387 P CA -0.351 62.754 63.100 0.008 0.000 0.795 387 P CB 0.446 32.228 31.700 0.137 0.000 1.022 388 C N 1.550 120.861 119.300 0.018 0.000 2.516 388 C HA 0.594 5.054 4.460 -0.000 0.000 0.338 388 C C -0.853 174.230 174.990 0.155 0.000 1.132 388 C CA -0.512 58.550 59.018 0.073 0.000 1.310 388 C CB -0.943 26.822 27.740 0.042 0.000 1.898 388 C HN 0.379 nan 8.230 nan 0.000 0.452 389 I N 6.549 127.190 120.570 0.118 0.000 2.336 389 I HA 0.611 4.781 4.170 -0.000 0.000 0.292 389 I C 0.051 176.256 176.117 0.146 0.000 0.991 389 I CA -0.206 61.163 61.300 0.115 0.000 1.227 389 I CB 1.515 39.541 38.000 0.043 0.000 1.366 389 I HN 0.386 nan 8.210 nan 0.000 0.466 393 M N 4.170 123.863 119.600 0.155 0.000 2.625 393 M HA 0.333 4.813 4.480 -0.000 0.000 0.396 393 M C -0.741 175.623 176.300 0.107 0.000 1.174 393 M CA -0.060 55.329 55.300 0.148 0.000 0.898 393 M CB 0.495 33.226 32.600 0.219 0.000 1.450 393 M HN 0.418 nan 8.290 nan 0.000 0.522 394 L N -0.028 121.236 121.223 0.068 0.000 2.439 394 L HA 0.170 4.510 4.340 -0.000 0.000 0.269 394 L C 1.297 178.176 176.870 0.015 0.000 1.179 394 L CA 0.189 55.042 54.840 0.022 0.000 0.828 394 L CB 0.797 42.858 42.059 0.002 0.000 1.106 394 L HN 0.144 nan 8.230 nan 0.000 0.467 395 T N 0.717 115.269 114.554 -0.002 0.000 3.051 395 T HA 0.111 4.461 4.350 -0.000 0.000 0.255 395 T C 0.447 175.138 174.700 -0.014 0.000 1.085 395 T CA 0.689 62.788 62.100 -0.001 0.000 1.109 395 T CB 0.144 69.012 68.868 -0.001 0.000 0.921 395 T HN 0.463 nan 8.240 nan 0.000 0.488 396 K N 0.583 120.964 120.400 -0.032 0.000 2.283 396 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 396 K C -0.902 175.652 176.600 -0.077 0.000 1.066 396 K CA -0.893 55.369 56.287 -0.042 0.000 0.891 396 K CB 1.714 34.190 32.500 -0.040 0.000 1.438 396 K HN 0.030 nan 8.250 nan 0.000 0.464 397 E N 0.728 120.872 120.200 -0.093 0.000 2.349 397 E HA 0.270 4.620 4.350 -0.000 0.000 0.265 397 E C -1.138 175.278 176.600 -0.307 0.000 1.064 397 E CA -0.616 55.655 56.400 -0.215 0.000 0.886 397 E CB 0.865 30.447 29.700 -0.197 0.000 1.036 397 E HN 0.118 nan 8.360 nan 0.000 0.413 398 L N 3.116 124.034 121.223 -0.508 0.000 2.381 398 L HA 0.409 4.748 4.340 -0.000 0.000 0.274 398 L C -1.887 174.461 176.870 -0.870 0.000 0.988 398 L CA -0.429 54.084 54.840 -0.546 0.000 0.824 398 L CB 0.651 42.459 42.059 -0.419 0.000 1.263 398 L HN 0.439 nan 8.230 nan 0.000 0.410 399 Y N 4.005 123.944 120.300 -0.601 0.000 2.536 399 Y HA 0.473 5.023 4.550 -0.000 0.000 0.347 399 Y C -0.381 175.051 175.900 -0.779 0.000 1.000 399 Y CA -0.473 57.202 58.100 -0.710 0.000 1.051 399 Y CB 1.680 39.616 38.460 -0.874 0.000 1.259 399 Y HN 0.417 nan 8.280 nan 0.000 0.468 400 F N 2.436 122.316 119.950 -0.115 0.000 2.986 400 F HA 0.297 4.824 4.527 -0.000 0.000 0.297 400 F C -0.745 175.121 175.800 0.111 0.000 1.210 400 F CA -0.958 57.026 58.000 -0.027 0.000 1.346 400 F CB -0.573 38.433 39.000 0.010 0.000 1.007 400 F HN 0.408 nan 8.300 nan 0.000 0.512 401 Y N 0.000 120.388 120.300 0.147 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.149 58.100 0.082 0.000 1.940 401 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758